[gmx-users] Difference between Err. Est. And RMSD

[jay patil]

Thanks João for the answer.
Thanks Justin for sharing reference.

Justin,
What will be your brief suggestion for the question, " which one among Err.Est or RMSD should I use to show error bars in the plot. "
If I have to report box-X and  box-Y in the publication.

Thank you.

> On 20-Jun-2017, at 5:25 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> 
>> On 6/20/17 7:44 AM, jay patil wrote:
>> Hi all,
>> When we get averages from energy file using gmx energy -f *.edr
>> Output shows Average Err.Est RMSD Tot-Drift.
>> Which one among Err.Est or RMSD should I use to show error bars in the plot.
>> By definition I know RMSD, what is formula for Err.Est.
> 
> See the appendix of dx.doi.org/10.1063/1.1421362
> 
> -Justin
> 
> 
> -- 
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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> Department of Pharmaceutical Sciences
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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